ACCESSION: MSBNK-Athens_Univ-AU280904
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2809
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
50-23-7 80562-38-5
CH$LINK: CHEBI
17650
CH$LINK: CHEMSPIDER
5551
CH$LINK: COMPTOX
DTXSID7020714
CH$LINK: HMDB
HMDB00063
CH$LINK: INCHIKEY
JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG
C00735
CH$LINK: LIPIDMAPS
LMST02030001
CH$LINK: NIKKAJI
J1.908I
CH$LINK: PUBCHEM
CID:5754
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.786 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 363.2156
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-05fs-0930000000-33db97a6dd0ece7d3e1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 1 115.0542 -7.8
117.0695 C9H9+ 1 117.0699 -3.63
119.0846 C9H11+ 1 119.0855 -8.17
121.0638 C8H9O+ 1 121.0648 -8.23
121.1012 C9H13+ 1 121.1012 0.51
122.0674 C7[13]CH9O+ 1 122.0687 -10.38
123.0793 C8H11O+ 1 123.0804 -9.39
128.061 C10H8+ 1 128.0621 -8.1
129.069 C10H9+ 1 129.0699 -6.9
130.0773 C10H10+ 1 130.0777 -3.34
131.0841 C10H11+ 1 131.0855 -11.15
132.0874 C9[13]CH11+ 1 132.0894 -15.15
133.0639 C9H9O+ 1 133.0648 -6.82
133.0993 C10H13+ 1 133.1012 -14.22
135.0794 C9H11O+ 1 135.0804 -7.85
135.1152 C10H15+ 1 135.1168 -12.3
136.0854 C9H12O+ 1 136.0883 -21.1
137.0947 C9H13O+ 1 137.0961 -10.31
141.0688 C11H9+ 1 141.0699 -7.35
142.0757 C11H10+ 1 142.0777 -13.92
143.0842 C11H11+ 1 143.0855 -9.33
144.0916 C11H12+ 1 144.0934 -11.85
145.0635 C10H9O+ 1 145.0648 -8.87
145.0997 C11H13+ 1 145.1012 -9.84
147.0792 C10H11O+ 1 147.0804 -8.45
147.116 C11H15+ 1 147.1168 -5.47
148.0867 C9[13]CH11O+ 1 148.0843 16.15
148.1185 C10[13]CH15+ 1 148.1207 -14.81
149.0948 C10H13O+ 1 149.0961 -8.86
149.1302 C11H17+ 1 149.1325 -14.97
151.1109 C10H15O+ 1 151.1117 -5.47
153.0682 C12H9+ 1 153.0699 -11.02
154.0742 C12H10+ 1 154.0777 -23.02
155.0841 C12H11+ 1 155.0855 -8.91
156.0898 C12H12+ 1 156.0934 -22.94
157.0646 C11H9O+ 1 157.0648 -1.22
157.0996 C12H13+ 1 157.1012 -9.87
158.0734 C11H10O+ 1 158.0726 4.82
158.1039 C11[13]CH13+ 1 158.1051 -7.74
159.0798 C11H11O+ 1 159.0804 -3.93
159.1149 C12H15+ 1 159.1168 -12.33
160.0856 C11H12O+ 1 160.0883 -16.48
160.1211 C11[13]CH15+ 1 160.1207 2.1
161.0938 C11H13O+ 1 161.0961 -14.27
161.1318 C12H17+ 1 161.1325 -4.42
163.1106 C11H15O+ 1 163.1117 -6.99
164.1138 C10[13]CH15O+ 1 164.1156 -11.16
165.0672 C13H9+ 1 165.0699 -16.15
166.0772 C13H10+ 1 166.0777 -2.95
167.0838 C13H11+ 1 167.0855 -10.4
168.0901 C13H12+ 1 168.0934 -19.56
169.099 C13H13+ 1 169.1012 -12.63
170.1035 C12[13]CH13+ 1 170.1051 -9.55
171.0793 C12H11O+ 1 171.0804 -6.52
171.1151 C13H15+ 1 171.1168 -10.31
172.0841 C12H12O+ 1 172.0883 -23.95
172.1208 C13H16+ 1 172.1247 -22.17
173.095 C12H13O+ 1 173.0961 -6.3
173.1318 C13H17+ 1 173.1325 -4.19
174.1007 C12H14O+ 1 174.1039 -18.39
174.134 C12[13]CH17+ 1 174.1364 -13.51
175.1102 C12H15O+ 1 175.1117 -9.07
176.1156 C12H16O+ 1 176.1196 -22.5
177.1267 C12H17O+ 1 177.1274 -4.08
179.083 C14H11+ 1 179.0855 -14.2
181.0997 C14H13+ 1 181.1012 -7.95
182.1067 C14H14+ 1 182.109 -12.77
183.1153 C14H15+ 1 183.1168 -8.6
184.119 C13[13]CH15+ 1 184.1207 -9.35
185.0937 C13H13O+ 1 185.0961 -12.81
185.1305 C14H17+ 1 185.1325 -10.7
186.1363 C13[13]CH17+ 1 186.1364 -0.27
187.1098 C13H15O+ 1 187.1117 -10.36
187.1471 C14H19+ 1 187.1481 -5.29
189.1263 C13H17O+ 1 189.1274 -5.83
191.085 C15H11+ 1 191.0855 -2.63
192.092 C15H12+ 1 192.0934 -6.92
193.0994 C15H13+ 1 193.1012 -9.33
194.1092 C15H14+ 1 194.109 0.95
195.1152 C15H15+ 1 195.1168 -8.51
196.1213 C14[13]CH15+ 1 196.1207 3.06
197.0951 C14H13O+ 1 197.0961 -5.15
197.13 C15H17+ 1 197.1325 -12.56
198.1021 C14H14O+ 1 198.1039 -9.14
198.1353 C14[13]CH17+ 1 198.1364 -5.25
199.1103 C14H15O+ 1 199.1117 -7.15
199.1472 C15H19+ 1 199.1481 -4.58
201.1272 C14H17O+ 1 201.1274 -0.82
202.1307 C14H18O+ 1 202.1352 -22.2
205.1206 C13H17O2+ 1 205.1223 -8.31
207.1146 C16H15+ 1 207.1168 -10.91
208.1219 C16H16+ 1 208.1247 -13.37
209.0925 C15H13O+ 1 209.0961 -17.25
209.1309 C16H17+ 1 209.1325 -7.42
210.1382 C16H18+ 1 210.1403 -10.07
211.1102 C15H15O+ 1 211.1117 -7.19
211.1459 C16H19+ 1 211.1481 -10.61
212.1509 C16H20+ 1 212.156 -23.79
213.1251 C15H17O+ 1 213.1274 -10.95
213.16 C16H21+ 1 213.1638 -17.78
214.1306 C15H18O+ 1 214.1352 -21.4
215.1438 C15H19O+ 1 215.143 3.6
217.1218 C14H17O2+ 1 217.1223 -2.27
219.116 C17H15+ 1 219.1168 -3.77
220.1231 C17H16+ 1 220.1247 -7.17
221.1316 C17H17+ 1 221.1325 -3.75
222.1385 C17H18+ 1 222.1403 -8.02
223.1106 C16H15O+ 1 223.1117 -4.96
223.1461 C17H19+ 1 223.1481 -8.97
224.1173 C16H16O+ 1 224.1196 -10.11
224.1548 C16[13]CH19+ 1 224.152 12.49
225.128 C16H17O+ 1 225.1274 2.9
225.1634 C17H21+ 1 225.1638 -1.72
226.1348 C16H18O+ 1 226.1352 -1.88
226.1683 C16[13]CH21+ 1 226.1677 2.79
227.1421 C16H19O+ 1 227.143 -4.32
228.1454 C16H20O+ 1 228.1509 -23.89
229.1565 C16H21O+ 1 229.1587 -9.47
233.1295 C18H17+ 1 233.1325 -12.64
235.1464 C18H19+ 1 235.1481 -7.41
237.1261 C17H17O+ 1 237.1274 -5.65
238.1346 C17H18O+ 1 238.1352 -2.66
239.1394 C17H19O+ 1 239.143 -15.07
239.1768 C18H23+ 1 239.1794 -10.99
240.1448 C16[13]CH19O+ 1 240.1469 -8.88
241.1574 C17H21O+ 1 241.1587 -5.3
242.1632 C17H22O+ 1 242.1665 -13.74
243.1726 C17H23O+ 1 243.1743 -7.2
248.1549 C19H20+ 1 248.156 -4.16
249.1629 C19H21+ 1 249.1638 -3.67
251.1411 C18H19O+ 1 251.143 -7.92
251.1789 C19H23+ 1 251.1794 -1.96
252.1484 C18H20O+ 1 252.1509 -9.94
253.1567 C18H21O+ 1 253.1587 -7.89
254.1657 C18H22O+ 1 254.1665 -3.4
263.1434 C19H19O+ 1 263.143 1.45
265.1571 C19H21O+ 1 265.1587 -6.19
266.1666 C19H22O+ 1 266.1665 0.21
267.1748 C19H23O+ 1 267.1743 1.63
268.1807 C19H24O+ 1 268.1822 -5.57
269.1517 C18H21O2+ 1 269.1536 -6.9
269.1879 C19H25O+ 1 269.19 -7.77
270.1899 C18[13]CH25O+ 1 270.1939 -14.8
271.1661 C18H23O2+ 1 271.1693 -11.67
279.1736 C20H23O+ 1 279.1743 -2.58
281.1864 C20H25O+ 1 281.19 -12.65
286.1921 C19H26O2+ 1 286.1927 -2.26
287.1952 C19H27O2+ 1 287.2006 -18.79
291.1754 C21H23O+ 1 291.1743 3.8
294.1566 C20H22O2+ 1 294.1614 -16.28
297.1827 C20H25O2+ 1 297.1849 -7.29
298.1858 C20H26O2+ 1 298.1927 -23.2
309.1831 C21H25O2+ 1 309.1849 -5.75
312.1721 C20H24O3+ 1 312.172 0.43
327.194 C21H27O3+ 1 327.1955 -4.51
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
115.0533 736 74
117.0695 808 81
119.0846 2456 248
121.0638 9876 999
121.1012 556 56
122.0674 1012 102
123.0793 4104 415
128.061 1712 173
129.069 2472 250
130.0773 628 63
131.0841 3284 332
132.0874 388 39
133.0639 616 62
133.0993 2204 222
135.0794 1792 181
135.1152 1152 116
136.0854 420 42
137.0947 664 67
141.0688 1376 139
142.0757 1356 137
143.0842 4076 412
144.0916 900 91
145.0635 892 90
145.0997 6020 608
147.0792 2036 205
147.116 5096 515
148.0867 304 30
148.1185 896 90
149.0948 1380 139
149.1302 460 46
151.1109 328 33
153.0682 504 50
154.0742 816 82
155.0841 2232 225
156.0898 604 61
157.0646 348 35
157.0996 4116 416
158.0734 324 32
158.1039 784 79
159.0798 2024 204
159.1149 4420 447
160.0856 444 44
160.1211 604 61
161.0938 2504 253
161.1318 908 91
163.1106 4440 449
164.1138 732 74
165.0672 408 41
166.0772 460 46
167.0838 1088 110
168.0901 412 41
169.099 3564 360
170.1035 720 72
171.0793 1596 161
171.1151 2616 264
172.0841 352 35
172.1208 1084 109
173.095 2948 298
173.1318 1588 160
174.1007 824 83
174.134 320 32
175.1102 1664 168
176.1156 520 52
177.1267 692 69
179.083 504 50
181.0997 1268 128
182.1067 532 53
183.1153 2516 254
184.119 668 67
185.0937 1304 131
185.1305 2384 241
186.1363 548 55
187.1098 1680 169
187.1471 484 48
189.1263 1140 115
191.085 300 30
192.092 480 48
193.0994 832 84
194.1092 812 82
195.1152 1640 165
196.1213 424 42
197.0951 680 68
197.13 2096 212
198.1021 312 31
198.1353 320 32
199.1103 1264 127
199.1472 900 91
201.1272 764 77
202.1307 324 32
205.1206 580 58
207.1146 1368 138
208.1219 808 81
209.0925 380 38
209.1309 1720 173
210.1382 644 65
211.1102 948 95
211.1459 1308 132
212.1509 468 47
213.1251 1492 150
213.16 520 52
214.1306 388 39
215.1438 1020 103
217.1218 376 38
219.116 456 46
220.1231 300 30
221.1316 840 84
222.1385 608 61
223.1106 616 62
223.1461 1376 139
224.1173 420 42
224.1548 308 31
225.128 1492 150
225.1634 1120 113
226.1348 564 57
226.1683 304 30
227.1421 664 67
228.1454 608 61
229.1565 404 40
233.1295 356 36
235.1464 440 44
237.1261 424 42
238.1346 352 35
239.1394 1228 124
239.1768 304 30
240.1448 336 33
241.1574 2032 205
242.1632 776 78
243.1726 616 62
248.1549 476 48
249.1629 824 83
251.1411 764 77
251.1789 776 78
252.1484 412 41
253.1567 1492 150
254.1657 608 61
263.1434 332 33
265.1571 396 40
266.1666 308 31
267.1748 1576 159
268.1807 1516 153
269.1517 468 47
269.1879 1284 129
270.1899 312 31
271.1661 320 32
279.1736 332 33
281.1864 692 69
286.1921 320 32
287.1952 420 42
291.1754 324 32
294.1566 320 32
297.1827 636 64
298.1858 308 31
309.1831 708 71
312.1721 332 33
327.194 476 48
//
